PC-Compounds ::= {
  {
    id {
      id cid 57573066
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      element {
        f,
        f,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value 1
        },
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        13,
        14,
        7,
        11,
        7,
        10,
        17,
        12,
        22,
        24,
        7,
        8,
        13,
        9,
        15,
        12,
        14,
        11,
        18,
        19,
        20,
        16,
        16,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        21,
        34,
        23,
        35,
        25,
        36,
        23,
        37,
        26,
        38,
        39,
        40,
        41,
        42,
        26,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 62619, 10, -4 },
              { 92619, 10, -4 },
              { 46783, 10, -4 },
              { 46783, 10, -4 },
              { 92619, 10, -4 },
              { 62619, 10, -4 },
              { 52619, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 82619, 10, -4 },
              { 67619, 10, -4 },
              { 82619, 10, -4 },
              { 62619, 10, -4 },
              { 77619, 10, -4 },
              { 49889, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 77619, 10, -4 },
              { 2, 10, 0 },
              { 97619, 10, -4 },
              { 2, 10, 0 },
              { 97619, 10, -4 },
              { 82619, 10, -4 },
              { 92619, 10, -4 },
              { 57249, 10, -4 },
              { 59519, 10, -4 },
              { 67988, 10, -4 },
              { 80719, 10, -4 },
              { 55783, 10, -4 },
              { 51815, 10, -4 },
              { 43996, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 71419, 10, -4 },
              { 14631, 10, -4 },
              { 103819, 10, -4 },
              { 14631, 10, -4 },
              { 102988, 10, -4 },
              { 100719, 10, -4 },
              { 92249, 10, -4 },
              { 79519, 10, -4 },
              { 95719, 10, -4 }
            },
            y {
              { 25865, 10, -4 },
              { 8544, 10, -4 },
              { 497, 10, -4 },
              { 16592, 10, -4 },
              { -8776, 10, -4 },
              { 8544, 10, -4 },
              { 8544, 10, -4 },
              { -116, 10, -4 },
              { -116, 10, -4 },
              { 13544, 10, -4 },
              { 3544, 10, -4 },
              { -8776, 10, -4 },
              { 17204, 10, -4 },
              { 8544, 10, -4 },
              { -8776, 10, -4 },
              { 17204, 10, -4 },
              { 26097, 10, -4 },
              { 18544, 10, -4 },
              { -1456, 10, -4 },
              { -17436, 10, -4 },
              { 13544, 10, -4 },
              { -17436, 10, -4 },
              { 3544, 10, -4 },
              { -116, 10, -4 },
              { -26097, 10, -4 },
              { -26097, 10, -4 },
              { -5676, 10, -4 },
              { -14146, 10, -4 },
              { -11876, 10, -4 },
              { 22574, 10, -4 },
              { 24171, 10, -4 },
              { 3199, 10, -3 },
              { 28023, 10, -4 },
              { 24744, 10, -4 },
              { -7656, 10, -4 },
              { -17436, 10, -4 },
              { 16644, 10, -4 },
              { -17436, 10, -4 },
              { 444, 10, -4 },
              { -3216, 10, -4 },
              { 5253, 10, -4 },
              { 2984, 10, -4 },
              { -31466, 10, -4 },
              { -31466, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                8,
                9,
                10,
                10,
                11,
                12,
                13,
                14,
                18,
                19,
                20,
                21,
                22,
                25
              },
              aid2 {
                7,
                11,
                7,
                10,
                12,
                22,
                8,
                13,
                9,
                14,
                11,
                18,
                19,
                20,
                16,
                16,
                21,
                23,
                25,
                23,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 2,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 493, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371E07B21800000000000000000000000000001600000003C60
8000000000005801FC00001F00000000000C0CC19E0C3EC6B30C1440A803B57754048288203F62
2008D821BF6CD80E26F2C4B5BB8F3928E4C611D8E98798D9E39E80000200001010000000040000
202000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phe
nyl]-3-methyl-1,3-benzoxazol-3-ium"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4,6-difluoro-2-methyl-3-(1-methyl-2-pyridin-1-iumyl)phe
nyl]-3-methyl-1,3-benzoxazol-3-ium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phe
nyl]-3-methyl-1,3-benzoxazol-3-ium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phe
nyl]-3-methyl-1,3-benzoxazol-3-ium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4,6-bis(fluoranyl)-2-methyl-3-(1-methylpyridin-1-ium-2-
yl)phenyl]-3-methyl-1,3-benzoxazol-3-ium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4,6-difluoro-2-methyl-3-(1-methylpyridin-1-ium-2-yl)phe
nyl]-3-methyl-1,3-benzoxazol-3-ium"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H18F2N2O/c1-13-19(17-9-6-7-11-24(17)2)14(22)12
-15(23)20(13)21-25(3)16-8-4-5-10-18(16)26-21/h4-12H,1-3H3/q+2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YEXPFFSFKSBFMR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 48, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "352.13871953"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H18F2N2O+2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "352.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C(=CC(=C1C2=[N+](C3=CC=CC=C3O2)C)F)F)C4=CC=CC=[N+]4C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C(=CC(=C1C2=[N+](C3=CC=CC=C3O2)C)F)F)C4=CC=CC=[N+]4C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 209, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "352.13871953"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}